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Substance Name: 6-Mercapto-fad
RN: 101760-90-1
InChIKey: XTDGBYYIUSGGKG-UHFFFAOYSA-N

Note

  • Active site probe of phenol hydrolase.

Molecular Formula

  • C27-H33-N9-O15-P2-S

Molecular Weight

  • 817.62
 
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Names and Synonyms

Name of Substance

  • 6-Mercapto-fad

Synonym

  • 6-SH-Fad

Systematic Names

  • Riboflavin 5'-(trihydrogen diphosphate), 6-mercapto-, P'-5'-ester with adenosine
  • Riboflavin, 5'-(trihydrogen diphosphate), 6-mercapto-, 5'-5'-ester with adenosine

Registry Numbers

CAS Registry Number

  • 101760-90-1

System Generated Number

  • 0101760901

Structure Descriptors

InChI

1S/C27H33N9O15P2S/c1-9-3-11-15(21(54)10(9)2)32-17-24(33-27(43)34-25(17)42)35(11)4-12(37)18(39)13(38)5-48-52(44,45)51-53(46,47)49-6-14-19(40)20(41)26(50-14)36-8-31-16-22(28)29-7-30-23(16)36/h3,7-8,12-14,18-20,26,37-41,54H,4-6H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)

InChIKey

XTDGBYYIUSGGKG-UHFFFAOYSA-N

Smiles

c1n([C@@H]2[C@@H]([C@@H](O)[C@@H](O2)CO[P@@](=O)(O)O[P@@](=O)(OC[C@@H]([C@@H]([C@@H](Cn2c3cc(c(c(c3nc3c2nc([nH]c3=O)=O)S)C)C)O)O)O)O)O)c2ncnc(c2n1)N